CID 131752847

114728-43-7

Structural Information

Molecular Formula

C₂₁H₂₂O₁₀

SMILES

CC1C(C(C(C(O1)OC2=CC3=C(C=C2)C(=O)C(C(O3)C4=CC(=C(C=C4)O)O)O)O)O)O

InChI

InChI=1S/C21H22O10/c1-8-15(24)17(26)19(28)21(29-8)30-10-3-4-11-14(7-10)31-20(18(27)16(11)25)9-2-5-12(22)13(23)6-9/h2-8,15,17-24,26-28H,1H3

InChIKey

BNNJPJKHDDIDLD-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 434.1213 Da
Monoisotopic Mass: 0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	435.128576	200.0
[M+Na]+	457.110518	205.7
[M-H]-	433.114024	204.8
[M+NH4]+	452.155123	203.8
[M+K]+	473.084458	205.4
[M+H-H2O]+	417.118560	191.3
[M+HCOO]-	479.119501	206.1
[M+CH3COO]-	493.135151	223.2
[M+Na-2H]-	455.095966	198.1
[M]+	434.12075142	199.4
[M]-	434.12184858	199.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe